# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad_a
_database_code_depnum_ccdc_archive 'CCDC 2144443'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H39 Al I2 N2'
_chemical_formula_sum            'C31 H39 Al I2 N2'
_chemical_formula_weight         720.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   15.276(3)
_cell_length_b                   15.276(3)
_cell_length_c                   12.183(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2462.1(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.2725
_cell_measurement_theta_max      26.417

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             1074
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.963
_shelx_estimated_absorpt_T_min   0.639
_shelx_estimated_absorpt_T_max   0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3434
_exptl_absorpt_correction_T_max  0.4296
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29077
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3387
_reflns_number_gt                3308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+0.6230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1446 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3387
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0157
_refine_ls_wR_factor_ref         0.0369
_refine_ls_wR_factor_gt          0.0365
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.60015(2) 0.11683(2) 0.22017(2) 0.03604(7) Uani 1 1 d . . . . .
Al1 Al 0.45363(7) 0.000000 0.333333 0.0192(2) Uani 1 2 d S T P . .
N1 N 0.37923(15) 0.05285(15) 0.40259(15) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.3021(2) 0.000000 0.333333 0.0168(7) Uani 1 2 d S T P . .
C2 C 0.2056(2) 0.000000 0.333333 0.0210(7) Uani 1 2 d S T P . .
C3 C 0.1156(2) -0.0883(2) 0.3110(2) 0.0293(6) Uani 1 1 d . . . . .
H3 H 0.116109 -0.148937 0.295255 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0251(2) -0.0881(3) 0.3115(3) 0.0424(8) Uani 1 1 d . . . . .
H4 H -0.036519 -0.148576 0.296878 0.051 Uiso 1 1 calc R U . . .
C5 C 0.0247(3) 0.000000 0.333333 0.0490(13) Uani 1 2 d S T P . .
H5 H -0.037485 -0.000001 0.333335 0.059 Uiso 1 2 calc R U P . .
C6 C 0.37287(19) 0.09975(18) 0.50180(18) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.3148(2) 0.0387(2) 0.58995(19) 0.0237(5) Uani 1 1 d . . . . .
C8 C 0.3095(2) 0.0880(2) 0.6838(2) 0.0318(6) Uani 1 1 d . . . . .
H8 H 0.269204 0.048824 0.743771 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3609(2) 0.1918(2) 0.6921(2) 0.0364(7) Uani 1 1 d . . . . .
H9 H 0.355413 0.223423 0.756753 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4203(2) 0.2495(2) 0.6060(2) 0.0314(6) Uani 1 1 d . . . . .
H10 H 0.457063 0.321029 0.612913 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4276(2) 0.20514(18) 0.50947(19) 0.0219(5) Uani 1 1 d . . . . .
C12 C 0.2622(2) -0.0758(2) 0.5896(2) 0.0284(6) Uani 1 1 d . . . . .
H12 H 0.272290 -0.097756 0.515657 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1479(2) -0.1243(2) 0.6093(3) 0.0382(7) Uani 1 1 d . . . . .
H13A H 0.118541 -0.100594 0.553330 0.057 Uiso 1 1 calc R U . . .
H13B H 0.136038 -0.105137 0.682234 0.057 Uiso 1 1 calc R U . . .
H13C H 0.116343 -0.197990 0.605000 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3111(3) -0.1119(3) 0.6752(2) 0.0389(7) Uani 1 1 d . . . . .
H14A H 0.283685 -0.184882 0.667233 0.058 Uiso 1 1 calc R U . . .
H14B H 0.296263 -0.097382 0.749082 0.058 Uiso 1 1 calc R U . . .
H14C H 0.384389 -0.076547 0.663941 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4957(2) 0.27104(19) 0.4172(2) 0.0264(6) Uani 1 1 d . . . . .
H15 H 0.481337 0.227270 0.350930 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4775(3) 0.3577(2) 0.3862(3) 0.0464(9) Uani 1 1 d . . . . .
H16A H 0.520210 0.394583 0.323416 0.070 Uiso 1 1 calc R U . . .
H16B H 0.494350 0.403758 0.448708 0.070 Uiso 1 1 calc R U . . .
H16C H 0.406279 0.330258 0.366588 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6067(2) 0.3129(3) 0.4482(3) 0.0395(7) Uani 1 1 d . . . . .
H17A H 0.649872 0.351600 0.386450 0.059 Uiso 1 1 calc R U . . .
H17B H 0.618160 0.256755 0.465568 0.059 Uiso 1 1 calc R U . . .
H17C H 0.623133 0.357033 0.512371 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Al1 2.4700(7) . ?
Al1 N1 1.890(2) . ?
Al1 N1 1.890(2) 5 ?
Al1 C1 2.314(4) . ?
N1 C1 1.341(3) . ?
N1 C6 1.433(3) . ?
C1 C2 1.475(5) . ?
C2 C3 1.389(3) . ?
C2 C3 1.389(3) 5 ?
C3 C4 1.384(4) . ?
C4 C5 1.374(4) . ?
C6 C11 1.398(3) . ?
C6 C7 1.408(3) . ?
C7 C8 1.393(4) . ?
C7 C12 1.517(4) . ?
C8 C9 1.377(4) . ?
C9 C10 1.378(4) . ?
C10 C11 1.390(4) . ?
C11 C15 1.521(4) . ?
C12 C14 1.536(4) . ?
C12 C13 1.536(4) . ?
C15 C16 1.530(4) . ?
C15 C17 1.530(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N1 70.86(12) . 5 ?
N1 Al1 C1 35.43(6) . . ?
N1 Al1 C1 35.43(6) 5 . ?
N1 Al1 I1 117.49(6) . . ?
N1 Al1 I1 115.24(6) 5 . ?
C1 Al1 I1 123.02(2) . . ?
N1 Al1 I1 115.24(6) . 5 ?
N1 Al1 I1 117.49(6) 5 5 ?
C1 Al1 I1 123.02(2) . 5 ?
I1 Al1 I1 113.96(4) . 5 ?
C1 N1 C6 125.0(2) . . ?
C1 N1 Al1 89.80(16) . . ?
C6 N1 Al1 142.71(16) . . ?
N1 C1 N1 109.5(3) 5 . ?
N1 C1 C2 125.23(15) 5 . ?
N1 C1 C2 125.23(15) . . ?
N1 C1 Al1 54.77(15) 5 . ?
N1 C1 Al1 54.77(15) . . ?
C2 C1 Al1 180.0 . . ?
C3 C2 C3 119.4(4) . 5 ?
C3 C2 C1 120.31(18) . . ?
C3 C2 C1 120.31(18) 5 . ?
C4 C3 C2 120.1(3) . . ?
C5 C4 C3 119.8(3) . . ?
C4 C5 C4 120.8(4) 5 . ?
C11 C6 C7 121.8(2) . . ?
C11 C6 N1 118.8(2) . . ?
C7 C6 N1 119.4(2) . . ?
C8 C7 C6 117.1(3) . . ?
C8 C7 C12 119.0(2) . . ?
C6 C7 C12 123.8(2) . . ?
C9 C8 C7 121.9(3) . . ?
C8 C9 C10 119.7(3) . . ?
C9 C10 C11 121.3(3) . . ?
C10 C11 C6 118.1(2) . . ?
C10 C11 C15 119.9(2) . . ?
C6 C11 C15 122.0(2) . . ?
C7 C12 C14 109.9(2) . . ?
C7 C12 C13 112.0(2) . . ?
C14 C12 C13 111.1(2) . . ?
C11 C15 C16 113.3(2) . . ?
C11 C15 C17 110.0(2) . . ?
C16 C15 C17 110.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Al1 N1 C1 -0.001(1) 5 . . . ?
I1 Al1 N1 C1 109.15(8) . . . . ?
I1 Al1 N1 C1 -112.13(8) 5 . . . ?
N1 Al1 N1 C6 160.2(3) 5 . . . ?
C1 Al1 N1 C6 160.2(3) . . . . ?
I1 Al1 N1 C6 -90.6(3) . . . . ?
I1 Al1 N1 C6 48.1(3) 5 . . . ?
C6 N1 C1 N1 -165.5(2) . . . 5 ?
Al1 N1 C1 N1 0.002(0) . . . 5 ?
C6 N1 C1 C2 14.5(2) . . . . ?
Al1 N1 C1 C2 180.000(0) . . . . ?
C6 N1 C1 Al1 -165.5(2) . . . . ?
N1 C1 C2 C3 37.21(17) 5 . . . ?
N1 C1 C2 C3 -142.78(17) . . . . ?
N1 C1 C2 C3 -142.79(17) 5 . . 5 ?
N1 C1 C2 C3 37.21(17) . . . 5 ?
C3 C2 C3 C4 -0.3(2) 5 . . . ?
C1 C2 C3 C4 179.7(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C4 -0.3(2) . . . 5 ?
C1 N1 C6 C11 -114.6(3) . . . . ?
Al1 N1 C6 C11 89.8(3) . . . . ?
C1 N1 C6 C7 67.6(3) . . . . ?
Al1 N1 C6 C7 -88.1(3) . . . . ?
C11 C6 C7 C8 3.4(4) . . . . ?
N1 C6 C7 C8 -178.8(2) . . . . ?
C11 C6 C7 C12 -174.0(3) . . . . ?
N1 C6 C7 C12 3.8(4) . . . . ?
C6 C7 C8 C9 -1.9(4) . . . . ?
C12 C7 C8 C9 175.7(3) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C8 C9 C10 C11 1.6(5) . . . . ?
C9 C10 C11 C6 -0.1(4) . . . . ?
C9 C10 C11 C15 -178.7(3) . . . . ?
C7 C6 C11 C10 -2.5(4) . . . . ?
N1 C6 C11 C10 179.7(2) . . . . ?
C7 C6 C11 C15 176.0(2) . . . . ?
N1 C6 C11 C15 -1.8(4) . . . . ?
C8 C7 C12 C14 -64.2(3) . . . . ?
C6 C7 C12 C14 113.2(3) . . . . ?
C8 C7 C12 C13 59.8(3) . . . . ?
C6 C7 C12 C13 -122.9(3) . . . . ?
C10 C11 C15 C16 -50.8(4) . . . . ?
C6 C11 C15 C16 130.7(3) . . . . ?
C10 C11 C15 C17 72.8(3) . . . . ?
C6 C11 C15 C17 -105.7(3) . . . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.042

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2144444'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H23 Cl2 Ga N2'
_chemical_formula_sum            'C15 H23 Cl2 Ga N2'
_chemical_formula_weight         371.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.553(3)
_cell_length_b                   11.340(2)
_cell_length_c                   12.589(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.16(2)
_cell_angle_gamma                90
_cell_volume                     1814.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6750
_cell_measurement_theta_min      2.407
_cell_measurement_theta_max      26.3965

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.804
_shelx_estimated_absorpt_T_min   0.490
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.543668
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_process_details   TWINABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15526
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.407
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1871
_reflns_number_gt                1817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+1.2496P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1871
_refine_ls_number_parameters     128
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0538
_refine_ls_wR_factor_gt          0.0531
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.500000 0.65403(2) 0.750000 0.01659(8) Uani 1 2 d S T P . .
Cl1 Cl 0.46046(5) 0.76361(4) 0.86048(5) 0.04281(14) Uani 1 1 d . . . . .
N1 N 0.41794(10) 0.51218(10) 0.67941(12) 0.0256(3) Uani 1 1 d D . . . .
C1 C 0.500000 0.44478(16) 0.750000 0.0174(4) Uani 1 2 d S T P . .
C2 C 0.500000 0.31244(17) 0.750000 0.0194(4) Uani 1 2 d S T P . .
C3 C 0.52892(12) 0.25143(13) 0.67530(14) 0.0248(3) Uani 1 1 d . . . . .
H3 H 0.548899 0.293130 0.624290 0.030 Uiso 1 1 calc R U . . .
C4 C 0.52844(13) 0.12827(14) 0.67566(16) 0.0330(4) Uani 1 1 d . . . . .
H4 H 0.547814 0.086006 0.624421 0.040 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.06802(19) 0.750000 0.0344(6) Uani 1 2 d S T P . .
H5 H 0.500000 -0.015758 0.749999 0.041 Uiso 1 2 calc R U P . .
C6 C 0.31126(11) 0.48269(13) 0.58023(14) 0.0255(3) Uani 1 1 d D U . . .
C7 C 0.2580(8) 0.3848(10) 0.6126(11) 0.042(2) Uani 0.429(18) 1 d D U P A 1
H7A H 0.183879 0.379526 0.549831 0.063 Uiso 0.429(18) 1 calc R U P A 1
H7B H 0.262541 0.402068 0.691307 0.063 Uiso 0.429(18) 1 calc R U P A 1
H7C H 0.293127 0.309677 0.617540 0.063 Uiso 0.429(18) 1 calc R U P A 1
C8 C 0.3225(8) 0.4538(14) 0.4717(8) 0.051(2) Uani 0.429(18) 1 d D U P A 1
H8A H 0.253303 0.435125 0.402899 0.077 Uiso 0.429(18) 1 calc R U P A 1
H8B H 0.369258 0.385647 0.489918 0.077 Uiso 0.429(18) 1 calc R U P A 1
H8C H 0.352493 0.521643 0.451042 0.077 Uiso 0.429(18) 1 calc R U P A 1
C9 C 0.2482(9) 0.5958(9) 0.5647(13) 0.055(3) Uani 0.429(18) 1 d D U P A 1
H9A H 0.280193 0.661186 0.543418 0.082 Uiso 0.429(18) 1 calc R U P A 1
H9B H 0.248509 0.613857 0.640980 0.082 Uiso 0.429(18) 1 calc R U P A 1
H9C H 0.175535 0.584549 0.499696 0.082 Uiso 0.429(18) 1 calc R U P A 1
C7A C 0.2499(6) 0.4222(8) 0.6330(8) 0.0407(15) Uani 0.571(18) 1 d D U P A 2
H7AA H 0.176097 0.414640 0.570032 0.061 Uiso 0.571(18) 1 calc R U P A 2
H7AB H 0.254436 0.469013 0.700800 0.061 Uiso 0.571(18) 1 calc R U P A 2
H7AC H 0.279543 0.343628 0.662398 0.061 Uiso 0.571(18) 1 calc R U P A 2
C8A C 0.3113(6) 0.4066(8) 0.4796(6) 0.0416(16) Uani 0.571(18) 1 d D U P A 2
H8AA H 0.239313 0.399816 0.411790 0.062 Uiso 0.571(18) 1 calc R U P A 2
H8AB H 0.338418 0.327879 0.511789 0.062 Uiso 0.571(18) 1 calc R U P A 2
H8AC H 0.356145 0.443343 0.450910 0.062 Uiso 0.571(18) 1 calc R U P A 2
C9A C 0.2585(6) 0.6001(5) 0.5227(8) 0.0436(17) Uani 0.571(18) 1 d D U P A 2
H9AA H 0.296859 0.637902 0.486086 0.065 Uiso 0.571(18) 1 calc R U P A 2
H9AB H 0.259176 0.651767 0.585511 0.065 Uiso 0.571(18) 1 calc R U P A 2
H9AC H 0.185584 0.585656 0.459832 0.065 Uiso 0.571(18) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.9415(12) . ?
Ga1 N1 1.9415(12) 2_656 ?
Ga1 Cl1 2.1424(5) . ?
Ga1 Cl1 2.1424(5) 2_656 ?
Ga1 C1 2.3729(19) . ?
N1 C1 1.3288(16) . ?
N1 C6 1.4805(19) . ?
C1 C2 1.501(3) . ?
C2 C3 1.3878(19) . ?
C2 C3 1.3878(19) 2_656 ?
C3 C4 1.397(2) . ?
C4 C5 1.375(2) . ?
C6 C8 1.489(8) . ?
C6 C7A 1.512(7) . ?
C6 C7 1.519(7) . ?
C6 C9A 1.531(5) . ?
C6 C8A 1.533(5) . ?
C6 C9 1.533(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N1 68.10(7) . 2_656 ?
N1 Ga1 Cl1 118.55(5) . . ?
N1 Ga1 Cl1 118.90(5) 2_656 . ?
N1 Ga1 Cl1 118.90(5) . 2_656 ?
N1 Ga1 Cl1 118.55(5) 2_656 2_656 ?
Cl1 Ga1 Cl1 109.10(3) . 2_656 ?
N1 Ga1 C1 34.05(4) . . ?
N1 Ga1 C1 34.05(4) 2_656 . ?
Cl1 Ga1 C1 125.452(14) . . ?
Cl1 Ga1 C1 125.453(14) 2_656 . ?
C1 N1 C6 131.72(13) . . ?
C1 N1 Ga1 91.06(9) . . ?
C6 N1 Ga1 137.02(10) . . ?
N1 C1 N1 109.78(17) . 2_656 ?
N1 C1 C2 125.11(8) . . ?
N1 C1 C2 125.11(8) 2_656 . ?
N1 C1 Ga1 54.89(8) . . ?
N1 C1 Ga1 54.89(8) 2_656 . ?
C2 C1 Ga1 180.0 . . ?
C3 C2 C3 120.2(2) . 2_656 ?
C3 C2 C1 119.91(10) . . ?
C3 C2 C1 119.91(10) 2_656 . ?
C2 C3 C4 119.52(16) . . ?
C5 C4 C3 120.17(17) . . ?
C4 C5 C4 120.4(2) . 2_656 ?
N1 C6 C8 106.5(4) . . ?
N1 C6 C7A 109.4(4) . . ?
N1 C6 C7 113.7(4) . . ?
C8 C6 C7 112.6(4) . . ?
N1 C6 C9A 106.3(3) . . ?
C7A C6 C9A 109.5(4) . . ?
N1 C6 C8A 113.7(3) . . ?
C7A C6 C8A 110.2(3) . . ?
C9A C6 C8A 107.5(4) . . ?
N1 C6 C9 103.6(4) . . ?
C8 C6 C9 113.2(5) . . ?
C7 C6 C9 107.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C1 N1 175.4(2) . . . 2_656 ?
Ga1 N1 C1 N1 0.001(2) . . . 2_656 ?
C6 N1 C1 C2 -4.6(2) . . . . ?
Ga1 N1 C1 C2 180.000(0) . . . . ?
C6 N1 C1 Ga1 175.4(2) . . . . ?
N1 C1 C2 C3 91.40(11) . . . . ?
N1 C1 C2 C3 -88.60(11) 2_656 . . . ?
N1 C1 C2 C3 -88.60(11) . . . 2_656 ?
N1 C1 C2 C3 91.40(11) 2_656 . . 2_656 ?
C3 C2 C3 C4 0.16(11) 2_656 . . . ?
C1 C2 C3 C4 -179.84(11) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C3 C4 C5 C4 0.16(11) . . . 2_656 ?
C1 N1 C6 C8 -76.5(7) . . . . ?
Ga1 N1 C6 C8 96.7(6) . . . . ?
C1 N1 C6 C7A 69.6(4) . . . . ?
Ga1 N1 C6 C7A -117.3(4) . . . . ?
C1 N1 C6 C7 48.1(7) . . . . ?
Ga1 N1 C6 C7 -138.8(6) . . . . ?
C1 N1 C6 C9A -172.2(4) . . . . ?
Ga1 N1 C6 C9A 1.0(5) . . . . ?
C1 N1 C6 C8A -54.1(5) . . . . ?
Ga1 N1 C6 C8A 119.0(4) . . . . ?
C1 N1 C6 C9 163.9(7) . . . . ?
Ga1 N1 C6 C9 -22.9(7) . . . . ?

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.052

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_twin4
_database_code_depnum_ccdc_archive 'CCDC 2144446'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H46 Cl2 Ga2 N4'
_chemical_formula_sum            'C30 H46 Cl2 Ga2 N4'
_chemical_formula_weight         673.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.069(3)
_cell_length_b                   8.896(2)
_cell_length_c                   17.634(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.36(2)
_cell_angle_gamma                90
_cell_volume                     3296.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2979
_cell_measurement_theta_min      2.4765
_cell_measurement_theta_max      24.274

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.163
_exptl_absorpt_coefficient_mu    1.821
_shelx_estimated_absorpt_T_min   0.548
_shelx_estimated_absorpt_T_max   0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.521630
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_process_details   TWINABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            146235
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.938
_diffrn_reflns_theta_max         26.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3406
_reflns_number_gt                3093
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+7.9639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3406
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.44306(2) 0.74260(3) 0.22604(2) 0.01747(9) Uani 1 1 d . . . . .
Cl1 Cl 0.38987(3) 0.88502(7) 0.11632(4) 0.02462(14) Uani 1 1 d . . . . .
N1 N 0.40031(9) 0.7363(2) 0.30303(12) 0.0167(4) Uani 1 1 d . . . . .
N2 N 0.39555(9) 0.5534(2) 0.21729(12) 0.0187(4) Uani 1 1 d . . . . .
C1 C 0.37938(10) 0.5961(3) 0.27826(14) 0.0171(5) Uani 1 1 d . . . . .
C2 C 0.34290(11) 0.5037(3) 0.31429(14) 0.0183(5) Uani 1 1 d . . . . .
C3 C 0.37391(12) 0.3964(3) 0.37529(15) 0.0223(5) Uani 1 1 d . . . . .
H3 H 0.418181 0.379178 0.392615 0.027 Uiso 1 1 calc R U . . .
C4 C 0.34015(13) 0.3150(3) 0.41066(16) 0.0265(6) Uani 1 1 d . . . . .
H4 H 0.361285 0.242028 0.452310 0.032 Uiso 1 1 calc R U . . .
C5 C 0.27570(13) 0.3399(3) 0.38528(16) 0.0274(6) Uani 1 1 d . . . . .
H5 H 0.252652 0.284320 0.409740 0.033 Uiso 1 1 calc R U . . .
C6 C 0.24457(12) 0.4457(3) 0.32433(16) 0.0257(5) Uani 1 1 d . . . . .
H6 H 0.200234 0.462001 0.306900 0.031 Uiso 1 1 calc R U . . .
C7 C 0.27806(11) 0.5277(3) 0.28872(15) 0.0206(5) Uani 1 1 d . . . . .
H7 H 0.256698 0.600254 0.246928 0.025 Uiso 1 1 calc R U . . .
C8 C 0.41264(11) 0.8108(3) 0.38346(14) 0.0187(5) Uani 1 1 d . . . . .
C9 C 0.46829(12) 0.7330(3) 0.45325(15) 0.0231(5) Uani 1 1 d . . . . .
H9A H 0.478134 0.786194 0.505811 0.035 Uiso 1 1 calc R U . . .
H9B H 0.505658 0.734375 0.440185 0.035 Uiso 1 1 calc R U . . .
H9C H 0.456741 0.628772 0.458503 0.035 Uiso 1 1 calc R U . . .
C10 C 0.35411(12) 0.8158(3) 0.40352(16) 0.0246(5) Uani 1 1 d . . . . .
H10A H 0.362581 0.882383 0.451210 0.037 Uiso 1 1 calc R U . . .
H10B H 0.344734 0.714395 0.417051 0.037 Uiso 1 1 calc R U . . .
H10C H 0.317552 0.853933 0.355147 0.037 Uiso 1 1 calc R U . . .
C11 C 0.43158(13) 0.9717(3) 0.37362(16) 0.0257(5) Uani 1 1 d . . . . .
H11A H 0.441225 1.027353 0.425391 0.039 Uiso 1 1 calc R U . . .
H11B H 0.396389 1.020909 0.327914 0.039 Uiso 1 1 calc R U . . .
H11C H 0.469268 0.970112 0.361243 0.039 Uiso 1 1 calc R U . . .
C12 C 0.37328(13) 0.4267(3) 0.15835(16) 0.0247(5) Uani 1 1 d . . . . .
C13 C 0.30583(14) 0.4583(4) 0.09349(18) 0.0374(7) Uani 1 1 d . . . . .
H13A H 0.276871 0.466621 0.121218 0.056 Uiso 1 1 calc R U . . .
H13B H 0.291921 0.375811 0.053078 0.056 Uiso 1 1 calc R U . . .
H13C H 0.305484 0.552631 0.064612 0.056 Uiso 1 1 calc R U . . .
C14 C 0.3762(2) 0.2763(3) 0.2006(2) 0.0451(8) Uani 1 1 d . . . . .
H14A H 0.343610 0.273212 0.222708 0.068 Uiso 1 1 calc R U . . .
H14B H 0.418348 0.263615 0.246322 0.068 Uiso 1 1 calc R U . . .
H14C H 0.368622 0.195067 0.160090 0.068 Uiso 1 1 calc R U . . .
C15 C 0.41882(14) 0.4226(3) 0.11537(18) 0.0327(6) Uani 1 1 d . . . . .
H15A H 0.462223 0.404236 0.156863 0.049 Uiso 1 1 calc R U . . .
H15B H 0.417279 0.519116 0.087795 0.049 Uiso 1 1 calc R U . . .
H15C H 0.406145 0.341846 0.073887 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N2 1.9795(19) . ?
Ga1 N1 1.9807(19) . ?
Ga1 Cl1 2.2126(8) . ?
Ga1 Ga1 2.4053(6) 2_655 ?
Ga1 C1 2.413(2) . ?
N1 C1 1.344(3) . ?
N1 C8 1.482(3) . ?
N2 C1 1.331(3) . ?
N2 C12 1.474(3) . ?
C1 C2 1.493(3) . ?
C2 C7 1.389(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.383(4) . ?
C5 C6 1.385(4) . ?
C6 C7 1.387(3) . ?
C8 C11 1.528(3) . ?
C8 C9 1.529(3) . ?
C8 C10 1.531(3) . ?
C12 C14 1.520(4) . ?
C12 C15 1.528(3) . ?
C12 C13 1.530(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 67.26(8) . . ?
N2 Ga1 Cl1 109.22(6) . . ?
N1 Ga1 Cl1 111.23(6) . . ?
N2 Ga1 Ga1 121.11(6) . 2_655 ?
N1 Ga1 Ga1 122.66(6) . 2_655 ?
Cl1 Ga1 Ga1 116.01(3) . 2_655 ?
N2 Ga1 C1 33.46(8) . . ?
N1 Ga1 C1 33.85(7) . . ?
Cl1 Ga1 C1 115.96(6) . . ?
Ga1 Ga1 C1 127.93(5) 2_655 . ?
C1 N1 C8 128.81(19) . . ?
C1 N1 Ga1 90.98(14) . . ?
C8 N1 Ga1 133.63(15) . . ?
C1 N2 C12 131.0(2) . . ?
C1 N2 Ga1 91.43(14) . . ?
C12 N2 Ga1 136.52(15) . . ?
N2 C1 N1 110.2(2) . . ?
N2 C1 C2 125.6(2) . . ?
N1 C1 C2 124.3(2) . . ?
N2 C1 Ga1 55.11(12) . . ?
N1 C1 Ga1 55.17(11) . . ?
C2 C1 Ga1 177.17(17) . . ?
C7 C2 C3 119.8(2) . . ?
C7 C2 C1 119.8(2) . . ?
C3 C2 C1 120.4(2) . . ?
C4 C3 C2 120.0(2) . . ?
C5 C4 C3 119.9(2) . . ?
C4 C5 C6 120.3(2) . . ?
C5 C6 C7 120.1(2) . . ?
C6 C7 C2 119.9(2) . . ?
N1 C8 C11 105.12(18) . . ?
N1 C8 C9 109.53(19) . . ?
C11 C8 C9 109.3(2) . . ?
N1 C8 C10 113.3(2) . . ?
C11 C8 C10 108.6(2) . . ?
C9 C8 C10 110.8(2) . . ?
N2 C12 C14 113.3(2) . . ?
N2 C12 C15 104.9(2) . . ?
C14 C12 C15 108.7(2) . . ?
N2 C12 C13 109.8(2) . . ?
C14 C12 C13 110.7(2) . . ?
C15 C12 C13 109.2(2) . . ?

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.074

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad
_database_code_depnum_ccdc_archive 'CCDC 2144445'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H25 N2, Cl4 Ga'
_chemical_formula_sum            'C15 H25 Cl4 Ga N2'
_chemical_formula_weight         444.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.412(2)
_cell_length_b                   15.856(3)
_cell_length_c                   15.903(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2121.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.5615
_cell_measurement_theta_max      26.3475

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.238
_exptl_absorpt_coefficient_mu    1.799
_shelx_estimated_absorpt_T_min   0.543
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6200
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17672
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.814
_diffrn_reflns_theta_max         26.355
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4334
_reflns_number_gt                4188
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1755 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4334
_refine_ls_number_parameters     213
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0175
_refine_ls_wR_factor_ref         0.0430
_refine_ls_wR_factor_gt          0.0429
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.34721(2) 0.48706(2) 0.62143(2) 0.01710(7) Uani 1 1 d . . . . .
Cl1 Cl 0.19533(6) 0.50579(3) 0.51263(3) 0.01988(12) Uani 1 1 d . . . . .
Cl2 Cl 0.20712(6) 0.49457(3) 0.73566(3) 0.02154(12) Uani 1 1 d . . . . .
Cl3 Cl 0.45761(8) 0.36324(4) 0.61436(4) 0.03799(17) Uani 1 1 d . . . . .
Cl4 Cl 0.53128(7) 0.58367(4) 0.62390(4) 0.03821(17) Uani 1 1 d . . . . .
N1 N 0.9931(2) 0.66412(12) 0.83753(12) 0.0204(4) Uani 1 1 d D . . . .
H1 H 0.990(3) 0.6349(16) 0.8810(15) 0.040(8) Uiso 1 1 d D . . . .
C1 C 0.8850(2) 0.64431(13) 0.78114(13) 0.0165(5) Uani 1 1 d . . . . .
N2 N 0.7815(2) 0.58290(12) 0.79225(11) 0.0167(4) Uani 1 1 d D . . . .
H2 H 0.716(2) 0.5800(14) 0.7539(12) 0.016(6) Uiso 1 1 d D . . . .
C2 C 0.8710(3) 0.69072(13) 0.69966(12) 0.0162(4) Uani 1 1 d . . . . .
C3 C 0.9333(2) 0.65502(13) 0.62689(14) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.984911 0.601775 0.628929 0.025 Uiso 1 1 calc R U . . .
C4 C 0.9191(3) 0.69810(15) 0.55111(13) 0.0233(5) Uani 1 1 d . . . . .
H4 H 0.962355 0.674466 0.501215 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8422(3) 0.77537(15) 0.54800(14) 0.0264(5) Uani 1 1 d . . . . .
H5 H 0.833888 0.804858 0.496180 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7773(3) 0.80962(14) 0.62059(14) 0.0257(5) Uani 1 1 d . . . . .
H6 H 0.723052 0.862106 0.618263 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7917(3) 0.76722(14) 0.69667(13) 0.0208(5) Uani 1 1 d . . . . .
H7 H 0.747269 0.790587 0.746416 0.025 Uiso 1 1 calc R U . . .
C8 C 1.1243(3) 0.72934(14) 0.83866(14) 0.0222(5) Uani 1 1 d . . . . .
C9 C 1.0557(3) 0.81251(15) 0.86922(16) 0.0334(6) Uani 1 1 d . . . . .
H9A H 1.141510 0.853867 0.875346 0.050 Uiso 1 1 calc R U . . .
H9B H 1.003603 0.804025 0.923676 0.050 Uiso 1 1 calc R U . . .
H9C H 0.977840 0.833280 0.828334 0.050 Uiso 1 1 calc R U . . .
C10 C 1.2055(3) 0.73964(15) 0.75390(13) 0.0276(5) Uani 1 1 d . . . . .
H10A H 1.230940 0.683937 0.730841 0.041 Uiso 1 1 calc R U . . .
H10B H 1.303575 0.772191 0.760969 0.041 Uiso 1 1 calc R U . . .
H10C H 1.134192 0.769419 0.715235 0.041 Uiso 1 1 calc R U . . .
C11 C 1.2430(3) 0.69398(18) 0.90168(16) 0.0363(7) Uani 1 1 d . . . . .
H11A H 1.281305 0.639039 0.882039 0.054 Uiso 1 1 calc R U . . .
H11B H 1.191172 0.687286 0.956466 0.054 Uiso 1 1 calc R U . . .
H11C H 1.332981 0.732860 0.907118 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7539(2) 0.52581(14) 0.86610(12) 0.0182(5) Uani 1 1 d . . . . .
C13 C 0.6134(3) 0.47052(15) 0.83975(14) 0.0262(5) Uani 1 1 d . . . . .
H13A H 0.520347 0.506159 0.829254 0.039 Uiso 1 1 calc R U . . .
H13B H 0.589207 0.430319 0.884771 0.039 Uiso 1 1 calc R U . . .
H13C H 0.640786 0.439664 0.788358 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8985(3) 0.47051(14) 0.88281(15) 0.0248(5) Uani 1 1 d . . . . .
H14A H 0.926169 0.439525 0.831536 0.037 Uiso 1 1 calc R U . . .
H14B H 0.874029 0.430422 0.927887 0.037 Uiso 1 1 calc R U . . .
H14C H 0.988324 0.506007 0.899741 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7074(3) 0.57821(16) 0.94350(13) 0.0274(5) Uani 1 1 d . . . . .
H15A H 0.619788 0.616211 0.928838 0.041 Uiso 1 1 calc R U . . .
H15B H 0.799060 0.611426 0.962179 0.041 Uiso 1 1 calc R U . . .
H15C H 0.673630 0.540426 0.988887 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl2 2.1687(6) . ?
Ga1 Cl1 2.1712(6) . ?
Ga1 Cl3 2.1747(7) . ?
Ga1 Cl4 2.1786(7) . ?
N1 H1 0.83(2) . ?
N1 C1 1.315(3) . ?
N1 C8 1.512(3) . ?
C1 N2 1.318(3) . ?
C1 C2 1.495(3) . ?
N2 H2 0.823(19) . ?
N2 C12 1.501(3) . ?
C2 C7 1.385(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.387(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.389(3) . ?
C8 C9 1.519(3) . ?
C8 C10 1.520(3) . ?
C8 C11 1.522(3) . ?
C12 C14 1.523(3) . ?
C12 C13 1.529(3) . ?
C12 C15 1.536(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ga1 Cl1 109.90(3) . . ?
Cl2 Ga1 Cl3 108.96(2) . . ?
Cl1 Ga1 Cl3 109.49(3) . . ?
Cl2 Ga1 Cl4 109.42(3) . . ?
Cl1 Ga1 Cl4 109.66(2) . . ?
Cl3 Ga1 Cl4 109.40(3) . . ?
H1 N1 C1 114.3(19) . . ?
H1 N1 C8 113.2(19) . . ?
C1 N1 C8 132.52(19) . . ?
N1 C1 N2 122.80(19) . . ?
N1 C1 C2 121.88(19) . . ?
N2 C1 C2 115.32(18) . . ?
H2 N2 C1 112.6(16) . . ?
H2 N2 C12 116.2(16) . . ?
C1 N2 C12 130.75(18) . . ?
C7 C2 C3 120.62(19) . . ?
C7 C2 C1 119.92(18) . . ?
C3 C2 C1 119.43(19) . . ?
C4 C3 C2 119.28(19) . . ?
C5 C4 C3 120.3(2) . . ?
C4 C5 C6 120.0(2) . . ?
C5 C6 C7 120.1(2) . . ?
C2 C7 C6 119.7(2) . . ?
N1 C8 C9 108.69(19) . . ?
N1 C8 C10 113.00(18) . . ?
C9 C8 C10 111.16(19) . . ?
N1 C8 C11 103.58(17) . . ?
C9 C8 C11 111.0(2) . . ?
C10 C8 C11 109.2(2) . . ?
N2 C12 C14 111.09(17) . . ?
N2 C12 C13 104.54(16) . . ?
C14 C12 C13 109.6(2) . . ?
N2 C12 C15 109.90(18) . . ?
C14 C12 C15 112.03(18) . . ?
C13 C12 C15 109.45(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
H1 N1 C1 N2 -1(2) . . . . ?
C8 N1 C1 N2 178.6(2) . . . . ?
H1 N1 C1 C2 179(2) . . . . ?
C8 N1 C1 C2 -1.7(4) . . . . ?
N1 C1 N2 H2 175.0(17) . . . . ?
C2 C1 N2 H2 -4.7(17) . . . . ?
N1 C1 N2 C12 2.8(4) . . . . ?
C2 C1 N2 C12 -176.9(2) . . . . ?
N1 C1 C2 C7 -80.9(3) . . . . ?
N2 C1 C2 C7 98.8(2) . . . . ?
N1 C1 C2 C3 101.3(2) . . . . ?
N2 C1 C2 C3 -79.0(3) . . . . ?
C7 C2 C3 C4 1.8(3) . . . . ?
C1 C2 C3 C4 179.6(2) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C3 C2 C7 C6 -1.5(3) . . . . ?
C1 C2 C7 C6 -179.2(2) . . . . ?
C5 C6 C7 C2 0.0(3) . . . . ?
H1 N1 C8 C9 -95(2) . . . . ?
C1 N1 C8 C9 85.6(3) . . . . ?
H1 N1 C8 C10 141(2) . . . . ?
C1 N1 C8 C10 -38.3(3) . . . . ?
H1 N1 C8 C11 23(2) . . . . ?
C1 N1 C8 C11 -156.3(2) . . . . ?
H2 N2 C12 C14 124.5(17) . . . . ?
C1 N2 C12 C14 -63.6(3) . . . . ?
H2 N2 C12 C13 6.4(17) . . . . ?
C1 N2 C12 C13 178.3(2) . . . . ?
H2 N2 C12 C15 -111.0(17) . . . . ?
C1 N2 C12 C15 60.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 Cl4 0.823(19) 2.587(19) 3.406(2) 173(2) . yes
C11 H11B Cl3 0.98 2.92 3.887(3) 170.3 2_665 yes
C11 H11C Cl3 0.98 2.74 3.689(3) 164.0 3_756 yes
C14 H14A Cl2 0.98 2.94 3.516(2) 118.2 1_655 yes
C14 H14C N1 0.98 2.70 3.252(3) 116.4 . yes

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.039

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2144447'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H78 Al2 I2 N4, 2(C7 H8)'
_chemical_formula_sum            'C76 H94 Al2 I2 N4'
_chemical_formula_weight         1371.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.825(2)
_cell_length_b                   10.706(2)
_cell_length_c                   22.175(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.54(2)
_cell_angle_gamma                90
_cell_volume                     3512.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9691
_cell_measurement_theta_min      2.229
_cell_measurement_theta_max      26.3605

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.721
_exptl_crystal_size_mid          0.714
_exptl_crystal_size_min          0.216
_exptl_absorpt_coefficient_mu    0.964
_shelx_estimated_absorpt_T_min   0.543
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3390
_exptl_absorpt_correction_T_max  0.4296
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46646
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.376
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7180
_reflns_number_gt                6828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+2.7767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7180
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.00558(2) 0.18781(2) 0.51205(2) 0.02179(5) Uani 1 1 d . . . . .
Al1 Al 0.94597(3) 0.41086(4) 0.51303(2) 0.01314(10) Uani 1 1 d . . . . .
N1 N 0.86140(9) 0.42936(12) 0.57619(6) 0.0130(3) Uani 1 1 d . . . . .
C1 C 0.79455(10) 0.44810(14) 0.53359(7) 0.0137(3) Uani 1 1 d . . . . .
N2 N 0.82489(9) 0.42715(12) 0.47861(6) 0.0133(3) Uani 1 1 d . . . . .
C2 C 0.70270(11) 0.49615(15) 0.54385(7) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.64977(12) 0.44687(18) 0.58774(8) 0.0224(4) Uani 1 1 d . . . . .
H3 H 0.671533 0.378746 0.611936 0.027 Uiso 1 1 calc R U . . .
C4 C 0.56496(13) 0.4973(2) 0.59622(8) 0.0304(4) Uani 1 1 d . . . . .
H4 H 0.528271 0.461843 0.625403 0.036 Uiso 1 1 calc R U . . .
C5 C 0.53383(13) 0.5985(2) 0.56251(9) 0.0345(5) Uani 1 1 d . . . . .
H5 H 0.476130 0.633103 0.568750 0.041 Uiso 1 1 calc R U . . .
C6 C 0.58709(14) 0.6498(2) 0.51942(9) 0.0338(5) Uani 1 1 d . . . . .
H6 H 0.566191 0.720335 0.496640 0.041 Uiso 1 1 calc R U . . .
C7 C 0.67076(12) 0.59805(18) 0.50960(8) 0.0242(4) Uani 1 1 d . . . . .
H7 H 0.706405 0.632140 0.479466 0.029 Uiso 1 1 calc R U . . .
C8 C 0.85306(10) 0.44442(16) 0.64009(7) 0.0155(3) Uani 1 1 d . . . . .
C9 C 0.84196(11) 0.33647(16) 0.67542(8) 0.0190(3) Uani 1 1 d . . . . .
C10 C 0.83505(13) 0.35104(19) 0.73752(8) 0.0262(4) Uani 1 1 d . . . . .
H10 H 0.826747 0.279420 0.761859 0.031 Uiso 1 1 calc R U . . .
C11 C 0.84006(14) 0.4675(2) 0.76425(8) 0.0318(4) Uani 1 1 d . . . . .
H11 H 0.834637 0.475604 0.806537 0.038 Uiso 1 1 calc R U . . .
C12 C 0.85294(14) 0.57181(19) 0.72947(8) 0.0287(4) Uani 1 1 d . . . . .
H12 H 0.857188 0.651414 0.748369 0.034 Uiso 1 1 calc R U . . .
C13 C 0.85991(12) 0.56331(16) 0.66691(7) 0.0204(3) Uani 1 1 d . . . . .
C14 C 0.83831(13) 0.20504(16) 0.64883(8) 0.0241(4) Uani 1 1 d . . . . .
H14 H 0.845372 0.211942 0.604401 0.029 Uiso 1 1 calc R U . . .
C15 C 0.74809(14) 0.1395(2) 0.65800(11) 0.0374(5) Uani 1 1 d . . . . .
H15A H 0.698418 0.189560 0.639477 0.056 Uiso 1 1 calc R U . . .
H15B H 0.740194 0.130391 0.701327 0.056 Uiso 1 1 calc R U . . .
H15C H 0.748055 0.056852 0.639040 0.056 Uiso 1 1 calc R U . . .
C16 C 0.91526(14) 0.12343(19) 0.67601(11) 0.0357(5) Uani 1 1 d . . . . .
H16A H 0.913133 0.041430 0.656323 0.054 Uiso 1 1 calc R U . . .
H16B H 0.908573 0.113035 0.719412 0.054 Uiso 1 1 calc R U . . .
H16C H 0.973331 0.163557 0.669682 0.054 Uiso 1 1 calc R U . . .
C17 C 0.87544(14) 0.68197(16) 0.63165(8) 0.0256(4) Uani 1 1 d . . . . .
H17 H 0.883424 0.658068 0.588710 0.031 Uiso 1 1 calc R U . . .
C18 C 0.79384(16) 0.7705(2) 0.63238(10) 0.0378(5) Uani 1 1 d . . . . .
H18A H 0.801883 0.839786 0.604366 0.057 Uiso 1 1 calc R U . . .
H18B H 0.789051 0.803356 0.673302 0.057 Uiso 1 1 calc R U . . .
H18C H 0.738563 0.724615 0.619953 0.057 Uiso 1 1 calc R U . . .
C19 C 0.96170(15) 0.74958(18) 0.65578(9) 0.0330(4) Uani 1 1 d . . . . .
H19A H 0.970943 0.824219 0.631331 0.050 Uiso 1 1 calc R U . . .
H19B H 1.013642 0.693542 0.653491 0.050 Uiso 1 1 calc R U . . .
H19C H 0.955514 0.774101 0.697901 0.050 Uiso 1 1 calc R U . . .
C20 C 0.76742(10) 0.40923(15) 0.42500(7) 0.0149(3) Uani 1 1 d . . . . .
C21 C 0.76350(11) 0.50168(15) 0.37961(7) 0.0177(3) Uani 1 1 d . . . . .
C22 C 0.70527(12) 0.48252(18) 0.32847(8) 0.0234(4) Uani 1 1 d . . . . .
H22 H 0.700870 0.544564 0.297800 0.028 Uiso 1 1 calc R U . . .
C23 C 0.65407(12) 0.37536(19) 0.32164(8) 0.0258(4) Uani 1 1 d . . . . .
H23 H 0.613192 0.365540 0.287257 0.031 Uiso 1 1 calc R U . . .
C24 C 0.66221(11) 0.28198(18) 0.36491(8) 0.0216(3) Uani 1 1 d . . . . .
H24 H 0.628789 0.206825 0.358929 0.026 Uiso 1 1 calc R U . . .
C25 C 0.71908(11) 0.29667(15) 0.41746(7) 0.0170(3) Uani 1 1 d . . . . .
C26 C 0.82449(11) 0.61546(16) 0.38386(7) 0.0195(3) Uani 1 1 d . . . . .
H26 H 0.846651 0.625284 0.427115 0.023 Uiso 1 1 calc R U . . .
C27 C 0.77728(14) 0.73724(18) 0.36401(9) 0.0290(4) Uani 1 1 d . . . . .
H27A H 0.758338 0.732385 0.320944 0.044 Uiso 1 1 calc R U . . .
H27B H 0.819161 0.807348 0.370902 0.044 Uiso 1 1 calc R U . . .
H27C H 0.724145 0.749927 0.387473 0.044 Uiso 1 1 calc R U . . .
C28 C 0.90737(13) 0.59172(19) 0.34679(9) 0.0297(4) Uani 1 1 d . . . . .
H28A H 0.937861 0.515037 0.361028 0.045 Uiso 1 1 calc R U . . .
H28B H 0.949256 0.662311 0.351760 0.045 Uiso 1 1 calc R U . . .
H28C H 0.887702 0.582719 0.304000 0.045 Uiso 1 1 calc R U . . .
C29 C 0.72864(12) 0.18943(15) 0.46236(8) 0.0191(3) Uani 1 1 d . . . . .
H29 H 0.771645 0.216361 0.496400 0.023 Uiso 1 1 calc R U . . .
C30 C 0.76869(13) 0.07345(18) 0.43321(9) 0.0280(4) Uani 1 1 d . . . . .
H30A H 0.726746 0.043315 0.400523 0.042 Uiso 1 1 calc R U . . .
H30B H 0.778350 0.007779 0.463712 0.042 Uiso 1 1 calc R U . . .
H30C H 0.826509 0.095265 0.416797 0.042 Uiso 1 1 calc R U . . .
C31 C 0.63854(13) 0.15689(18) 0.48890(8) 0.0260(4) Uani 1 1 d . . . . .
H31A H 0.595129 0.129765 0.456405 0.039 Uiso 1 1 calc R U . . .
H31B H 0.614940 0.230697 0.508788 0.039 Uiso 1 1 calc R U . . .
H31C H 0.647935 0.089391 0.518474 0.039 Uiso 1 1 calc R U . . .
C32 C 0.51994(14) 0.5289(2) 0.84240(9) 0.0310(4) Uani 1 1 d . . . . .
C33 C 0.45310(14) 0.4365(2) 0.83853(11) 0.0379(5) Uani 1 1 d . . . . .
H33 H 0.409133 0.433778 0.867906 0.045 Uiso 1 1 calc R U . . .
C34 C 0.45013(15) 0.3492(2) 0.79263(11) 0.0398(5) Uani 1 1 d . . . . .
H34 H 0.404539 0.286710 0.790647 0.048 Uiso 1 1 calc R U . . .
C35 C 0.51380(16) 0.3529(2) 0.74947(10) 0.0388(5) Uani 1 1 d . . . . .
H35 H 0.511402 0.293741 0.717476 0.047 Uiso 1 1 calc R U . . .
C36 C 0.58078(15) 0.4428(2) 0.75305(9) 0.0362(5) Uani 1 1 d . . . . .
H36 H 0.625050 0.444532 0.723860 0.043 Uiso 1 1 calc R U . . .
C37 C 0.58351(14) 0.5300(2) 0.79889(9) 0.0308(4) Uani 1 1 d . . . . .
H37 H 0.629596 0.591732 0.800770 0.037 Uiso 1 1 calc R U . . .
C38 C 0.52410(17) 0.6221(2) 0.89291(11) 0.0437(5) Uani 1 1 d . . . . .
H38A H 0.563599 0.691535 0.882909 0.066 Uiso 1 1 calc R U . . .
H38B H 0.548161 0.581822 0.930193 0.066 Uiso 1 1 calc R U . . .
H38C H 0.463254 0.653971 0.898670 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Al1 2.5469(6) . ?
Al1 N2 1.9145(14) . ?
Al1 N1 1.9466(14) . ?
Al1 C1 2.3521(16) . ?
Al1 Al1 2.5803(10) 3_766 ?
N1 C1 1.341(2) . ?
N1 C8 1.439(2) . ?
C1 N2 1.344(2) . ?
C1 C2 1.486(2) . ?
N2 C20 1.4321(19) . ?
C2 C3 1.391(2) . ?
C2 C7 1.395(2) . ?
C3 C4 1.392(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.388(3) . ?
C8 C13 1.406(2) . ?
C8 C9 1.412(2) . ?
C9 C10 1.396(2) . ?
C9 C14 1.525(2) . ?
C10 C11 1.380(3) . ?
C11 C12 1.378(3) . ?
C12 C13 1.400(2) . ?
C13 C17 1.517(2) . ?
C14 C16 1.531(3) . ?
C14 C15 1.535(3) . ?
C17 C19 1.537(3) . ?
C17 C18 1.537(3) . ?
C20 C25 1.407(2) . ?
C20 C21 1.410(2) . ?
C21 C22 1.397(2) . ?
C21 C26 1.516(2) . ?
C22 C23 1.379(3) . ?
C23 C24 1.386(3) . ?
C24 C25 1.404(2) . ?
C25 C29 1.521(2) . ?
C26 C27 1.531(2) . ?
C26 C28 1.541(2) . ?
C29 C31 1.533(2) . ?
C29 C30 1.536(2) . ?
C32 C37 1.390(3) . ?
C32 C33 1.399(3) . ?
C32 C38 1.499(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.386(4) . ?
C35 C36 1.381(3) . ?
C36 C37 1.379(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 69.39(6) . . ?
N2 Al1 C1 34.85(5) . . ?
N1 Al1 C1 34.77(5) . . ?
N2 Al1 I1 113.53(4) . . ?
N1 Al1 I1 109.92(4) . . ?
C1 Al1 I1 119.76(4) . . ?
N2 Al1 Al1 115.03(5) . 3_766 ?
N1 Al1 Al1 121.48(5) . 3_766 ?
C1 Al1 Al1 122.09(5) . 3_766 ?
I1 Al1 Al1 118.11(3) . 3_766 ?
C1 N1 C8 124.89(13) . . ?
C1 N1 Al1 89.38(9) . . ?
C8 N1 Al1 144.90(10) . . ?
N1 C1 N2 109.85(13) . . ?
N1 C1 C2 126.03(14) . . ?
N2 C1 C2 123.89(14) . . ?
N1 C1 Al1 55.85(8) . . ?
N2 C1 Al1 54.48(8) . . ?
C2 C1 Al1 169.34(12) . . ?
C1 N2 C20 124.05(13) . . ?
C1 N2 Al1 90.67(10) . . ?
C20 N2 Al1 144.47(11) . . ?
C3 C2 C7 119.36(16) . . ?
C3 C2 C1 122.51(15) . . ?
C7 C2 C1 118.08(15) . . ?
C2 C3 C4 120.03(17) . . ?
C5 C4 C3 120.43(18) . . ?
C4 C5 C6 119.83(17) . . ?
C7 C6 C5 120.11(18) . . ?
C6 C7 C2 120.20(17) . . ?
C13 C8 C9 120.94(14) . . ?
C13 C8 N1 120.64(14) . . ?
C9 C8 N1 118.36(14) . . ?
C10 C9 C8 118.32(16) . . ?
C10 C9 C14 118.77(16) . . ?
C8 C9 C14 122.91(15) . . ?
C11 C10 C9 121.29(17) . . ?
C12 C11 C10 119.84(16) . . ?
C11 C12 C13 121.54(18) . . ?
C12 C13 C8 118.05(16) . . ?
C12 C13 C17 118.63(16) . . ?
C8 C13 C17 123.32(14) . . ?
C9 C14 C16 111.51(16) . . ?
C9 C14 C15 112.37(16) . . ?
C16 C14 C15 108.75(15) . . ?
C13 C17 C19 111.38(16) . . ?
C13 C17 C18 111.47(17) . . ?
C19 C17 C18 110.15(16) . . ?
C25 C20 C21 121.21(14) . . ?
C25 C20 N2 119.08(14) . . ?
C21 C20 N2 119.64(14) . . ?
C22 C21 C20 118.19(15) . . ?
C22 C21 C26 120.29(15) . . ?
C20 C21 C26 121.42(14) . . ?
C23 C22 C21 121.31(16) . . ?
C22 C23 C24 120.02(16) . . ?
C23 C24 C25 121.06(16) . . ?
C24 C25 C20 118.02(15) . . ?
C24 C25 C29 119.06(15) . . ?
C20 C25 C29 122.88(14) . . ?
C21 C26 C27 113.95(15) . . ?
C21 C26 C28 109.05(14) . . ?
C27 C26 C28 110.62(15) . . ?
C25 C29 C31 112.02(14) . . ?
C25 C29 C30 110.96(14) . . ?
C31 C29 C30 110.27(15) . . ?
C37 C32 C33 118.1(2) . . ?
C37 C32 C38 121.0(2) . . ?
C33 C32 C38 120.9(2) . . ?
C34 C33 C32 120.9(2) . . ?
C33 C34 C35 119.9(2) . . ?
C36 C35 C34 119.9(2) . . ?
C37 C36 C35 120.1(2) . . ?
C36 C37 C32 121.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 N2 179.44(14) . . . . ?
Al1 N1 C1 N2 7.53(12) . . . . ?
C8 N1 C1 C2 4.7(2) . . . . ?
Al1 N1 C1 C2 -167.16(14) . . . . ?
C8 N1 C1 Al1 171.90(17) . . . . ?
N1 C1 N2 C20 164.31(14) . . . . ?
C2 C1 N2 C20 -20.9(2) . . . . ?
Al1 C1 N2 C20 171.97(17) . . . . ?
N1 C1 N2 Al1 -7.66(13) . . . . ?
C2 C1 N2 Al1 167.17(14) . . . . ?
N1 C1 C2 C3 -49.7(2) . . . . ?
N2 C1 C2 C3 136.33(17) . . . . ?
Al1 C1 C2 C3 -146.1(5) . . . . ?
N1 C1 C2 C7 127.52(18) . . . . ?
N2 C1 C2 C7 -46.5(2) . . . . ?
Al1 C1 C2 C7 31.1(7) . . . . ?
C7 C2 C3 C4 1.5(3) . . . . ?
C1 C2 C3 C4 178.64(16) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C5 C6 C7 C2 -1.4(3) . . . . ?
C3 C2 C7 C6 0.2(3) . . . . ?
C1 C2 C7 C6 -177.13(18) . . . . ?
C1 N1 C8 C13 -82.0(2) . . . . ?
Al1 N1 C8 C13 83.8(2) . . . . ?
C1 N1 C8 C9 100.79(19) . . . . ?
Al1 N1 C8 C9 -93.4(2) . . . . ?
C13 C8 C9 C10 2.0(2) . . . . ?
N1 C8 C9 C10 179.18(15) . . . . ?
C13 C8 C9 C14 -177.26(16) . . . . ?
N1 C8 C9 C14 -0.1(2) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C14 C9 C10 C11 178.45(18) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C11 C12 C13 C8 0.2(3) . . . . ?
C11 C12 C13 C17 -179.11(18) . . . . ?
C9 C8 C13 C12 -1.7(2) . . . . ?
N1 C8 C13 C12 -178.81(16) . . . . ?
C9 C8 C13 C17 177.61(17) . . . . ?
N1 C8 C13 C17 0.5(2) . . . . ?
C10 C9 C14 C16 -60.4(2) . . . . ?
C8 C9 C14 C16 118.86(18) . . . . ?
C10 C9 C14 C15 62.0(2) . . . . ?
C8 C9 C14 C15 -118.74(19) . . . . ?
C12 C13 C17 C19 57.5(2) . . . . ?
C8 C13 C17 C19 -121.83(18) . . . . ?
C12 C13 C17 C18 -66.0(2) . . . . ?
C8 C13 C17 C18 114.70(19) . . . . ?
C1 N2 C20 C25 -72.5(2) . . . . ?
Al1 N2 C20 C25 93.6(2) . . . . ?
C1 N2 C20 C21 110.48(18) . . . . ?
Al1 N2 C20 C21 -83.4(2) . . . . ?
C25 C20 C21 C22 4.4(2) . . . . ?
N2 C20 C21 C22 -178.63(15) . . . . ?
C25 C20 C21 C26 -172.00(15) . . . . ?
N2 C20 C21 C26 5.0(2) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C26 C21 C22 C23 175.21(17) . . . . ?
C21 C22 C23 C24 -2.4(3) . . . . ?
C22 C23 C24 C25 2.9(3) . . . . ?
C23 C24 C25 C20 0.2(3) . . . . ?
C23 C24 C25 C29 -177.53(16) . . . . ?
C21 C20 C25 C24 -3.9(2) . . . . ?
N2 C20 C25 C24 179.14(14) . . . . ?
C21 C20 C25 C29 173.75(15) . . . . ?
N2 C20 C25 C29 -3.2(2) . . . . ?
C22 C21 C26 C27 44.6(2) . . . . ?
C20 C21 C26 C27 -139.05(16) . . . . ?
C22 C21 C26 C28 -79.5(2) . . . . ?
C20 C21 C26 C28 96.82(18) . . . . ?
C24 C25 C29 C31 -61.9(2) . . . . ?
C20 C25 C29 C31 120.51(17) . . . . ?
C24 C25 C29 C30 61.8(2) . . . . ?
C20 C25 C29 C30 -115.78(17) . . . . ?
C37 C32 C33 C34 -0.3(3) . . . . ?
C38 C32 C33 C34 -178.8(2) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C37 -1.0(3) . . . . ?
C35 C36 C37 C32 0.5(3) . . . . ?
C33 C32 C37 C36 0.2(3) . . . . ?
C38 C32 C37 C36 178.76(19) . . . . ?

_refine_diff_density_max         0.756
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.057

